2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N,N-bis(prop-2-enyl)acetamide

C20H21N3O4 — CID 4221182

IUPAC2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)C(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C20H21N3O4/c1-5-11-21(12-6-2)20(25)19(24)18-13-14(3)22(15(18)4)16-7-9-17(10-8-16)23(26)27/h5-10,13H,1-2,11-12H2,3-4H3
InChIKeyKCNIUTNPOLYBGF-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.39
Rot. Bonds8

About 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N,N-bis(prop-2-enyl)acetamide

2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N,N-bis(prop-2-enyl)acetamide (PubChem CID 4221182) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N,N-bis(prop-2-enyl)acetamide.

Molecular Properties

Compound Name2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N,N-bis(prop-2-enyl)acetamide
PubChem CID4221182
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)C(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C20H21N3O4/c1-5-11-21(12-6-2)20(25)19(24)18-13-14(3)22(15(18)4)16-7-9-17(10-8-16)23(26)27/h5-10,13H,1-2,11-12H2,3-4H3
InChIKeyKCNIUTNPOLYBGF-UHFFFAOYSA-N
XLogP3.39
TPSA85.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N,N-bis(prop-2-enyl)acetamide?
The IUPAC name of 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N,N-bis(prop-2-enyl)acetamide (CID 4221182) is 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N,N-bis(prop-2-enyl)acetamide.
What is the SMILES notation for 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N,N-bis(prop-2-enyl)acetamide?
The canonical SMILES for 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N,N-bis(prop-2-enyl)acetamide is C=CCN(CC=C)C(=O)C(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N,N-bis(prop-2-enyl)acetamide?
The InChIKey is KCNIUTNPOLYBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-5-11-21(12-6-2)20(25)19(24)18-13-14(3)22(15(18)4)16-7-9-17(10-8-16)23(26)27/h5-10,13H,1-2,11-12H2,3-4H3.
What are the key properties of 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N,N-bis(prop-2-enyl)acetamide?
2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N,N-bis(prop-2-enyl)acetamide has a molecular weight of 367.41 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N,N-bis(prop-2-enyl)acetamide is sourced from PubChem (CID 4221182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).